基本情報
- CAS
17016-43-2- 標準SMILES
Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(OP(=O)(O)O)cc2C)OC(=O)c2ccccc21- InChIKey
JWBPMLSZYOGYFD-UHFFFAOYSA-N- 分子式
- C28H31O7P
- 平均分子量
- 510.5 g/mol
- 単同位体質量
- 510.18074032
名称と識別子
- 優先名称
- Thymolphthalein monophosphate
- IUPAC
- [4-[1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] dihydrogen phosphate
名称と別名
Thymolphthalein monophosphate17016-43-21(3h)-isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-DTXSID508654441(3H)-Isobenzofuranone, 3-(4-hydroxy-2-methyl-5-(1-methylethyl)phenyl)-3-(2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl)-RefChem:189870DTXCID20813851241-090-3[4-[1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] dihydrogen phosphateEINECS 241-090-3SCHEMBL592056JWBPMLSZYOGYFD-UHFFFAOYSA-N
名称をさらに表示
Phenolphthalein, 5',5''-diisopropyl-2',2''-dimethyl-, mono(dihydrogen phosphate)4-(1-(4-Hydroxy-5-isopropyl-2-methylphenyl)-3-oxo-1,3-dihydroisobenzofuran-1-yl)-2-isopropyl-5-methylphenyl dihydrogen phosphateNS000877044-(3-(4-Hydroxy-5-isopropyl-o-tolyl)-1-oxo-3H-isobenzofuran-3-yl)-6-isopropyl-m-tolyl dihydrogen phosphate4-{1-[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3-oxo-1,3-dihydro-2-benzofuran-1-yl}-5-methyl-2-(propan-2-yl)phenyl dihydrogen phosphate
データベース識別子
- CAS
17016-43-2- PubChem CID
- 86497
- DTXSID
DTXSID50865444- EC Number
- 241-090-3
- Nikkaji
- J281.529J
物性
構造計算による物性
- XLogP
- 5.5
- 極性表面積
- 113 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 7
- 回転可能結合数
- 6
- 重原子数
- 36
- 形式電荷
- 0
- 複雑度
- 840
化学と産業
用途と製造
General Manufacturing Information1(3H)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-: INACTIVE
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